ACCESSION: MSBNK-Athens_Univ-AU240806
RECORD_TITLE: Lauric isopropanolamide; LC-ESI-QTOF; MS2; CE: Ramp 20.1-30.1 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2408
CH$NAME: Lauric isopropanolamide
CH$NAME: N-(2-hydroxypropyl)dodecanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H31NO2
CH$EXACT_MASS: 257.2354792
CH$SMILES: CCCCCCCCCCCC(=O)NCC(C)O
CH$IUPAC: InChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14(2)17/h14,17H,3-13H2,1-2H3,(H,16,18)
CH$LINK: CAS
142-54-1
CH$LINK: PUBCHEM
CID:9903249
CH$LINK: INCHIKEY
MMBILEWCGWTAOV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8078903
CH$LINK: COMPTOX
DTXSID00861815
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.1-30.1 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.071 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 332.3322
MS$FOCUSED_ION: PRECURSOR_M/Z 258.2428
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0a6r-9010000000-cb04b246add9ac837f49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0536 C4H7+ 1 55.0542 -12.12
57.0693 C4H9+ 1 57.0699 -10.12
58.0647 C3H8N+ 1 58.0651 -8.18
59.0678 C2[13]CH8N+ 1 59.069 -20.77
67.0537 C5H7+ 1 67.0542 -7.52
69.0694 C5H9+ 1 69.0699 -7.25
71.085 C5H11+ 1 71.0855 -7.53
76.0754 C3H10NO+ 1 76.0757 -4.15
77.0784 C2[13]CH10NO+ 1 77.0796 -15.93
81.0697 C6H9+ 1 81.0699 -2
83.0855 C6H11+ 1 83.0855 -0.67
85.101 C6H13+ 1 85.1012 -2.53
95.0861 C7H11+ 1 95.0855 6.05
109.1018 C8H13+ 1 109.1012 5.29
183.1733 C12H23O+ 1 183.1743 -5.79
240.232 C15H30NO+ 1 240.2322 -0.81
241.2155 C15H29O2+ 1 241.2162 -3.03
241.2343 C14[13]CH30NO+ 1 241.2361 -7.59
258.2417 C15H32NO2+ 1 258.2428 -4.25
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
55.0536 4320 9
57.0693 62364 137
58.0647 452504 999
59.0678 12252 27
67.0537 7700 16
69.0694 2316 5
71.085 33404 73
76.0754 285276 629
77.0784 9772 21
81.0697 6520 14
83.0855 6296 13
85.101 16284 35
95.0861 9428 20
109.1018 3420 7
183.1733 11924 26
240.232 95004 209
241.2155 10356 22
241.2343 10820 23
258.2417 8408 18
//
